CID 3035283

Nemotinic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

C#CC#CC=C=CC(CCC(=O)O)O

InChI

InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14)

InChIKey

DOCWUDHOAPAYAN-UHFFFAOYSA-N

Compound name

4-hydroxyundeca-5,6-dien-8,10-diynoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 190.06299 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	191.070266	156.4
[M+Na]+	213.052208	165.1
[M-H]-	189.055714	155.5
[M+NH4]+	208.096813	168.3
[M+K]+	229.026148	161.0
[M+H-H2O]+	173.060250	143.3
[M+HCOO]-	235.061191	163.4
[M+CH3COO]-	249.076841	205.3
[M+Na-2H]-	211.037656	155.3
[M]+	190.06244142	147.4
[M]-	190.06353858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe